3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyrimidin-5-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile

C20H13ClFN5O3S — CID 170772193

IUPAC3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyrimidin-5-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESCOc1cc(-c2cc3c(s2)c(=O)n(-c2cncnc2)c(=O)n3CCC#N)c(Cl)cc1F
InChIInChI=1S/C20H13ClFN5O3S/c1-30-16-5-12(13(21)6-14(16)22)17-7-15-18(31-17)19(28)27(11-8-24-10-25-9-11)20(29)26(15)4-2-3-23/h5-10H,2,4H2,1H3
InChIKeyMSHGIVNCICNWPH-UHFFFAOYSA-N
MW457.87 g/mol
LogP3.39
Rot. Bonds5

About 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyrimidin-5-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyrimidin-5-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 170772193) has the molecular formula C20H13ClFN5O3S and a molecular weight of 457.87 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyrimidin-5-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyrimidin-5-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile
PubChem CID170772193
Molecular FormulaC20H13ClFN5O3S
Molecular Weight457.87 g/mol
Exact Mass457.04
IUPAC Name3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyrimidin-5-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESCOc1cc(-c2cc3c(s2)c(=O)n(-c2cncnc2)c(=O)n3CCC#N)c(Cl)cc1F
InChIInChI=1S/C20H13ClFN5O3S/c1-30-16-5-12(13(21)6-14(16)22)17-7-15-18(31-17)19(28)27(11-8-24-10-25-9-11)20(29)26(15)4-2-3-23/h5-10H,2,4H2,1H3
InChIKeyMSHGIVNCICNWPH-UHFFFAOYSA-N
XLogP3.39
TPSA102.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyrimidin-5-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile with MolForge

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Related Compounds

US20240116946, Example 653
CID 171903201
US20240116946, Example 654
CID 171903202
US20240116946, Example 1010
CID 171903526
6-(2-Chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 170772186
3-[6-(2-Chloro-4-fluoro-5-methoxyphenyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772194
6-[2-chloro-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170772197
6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methyl-4-[(Z)-1-sulfanylprop-1-en-2-yl]-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170772203
6-(2-chloro-5-methoxyphenyl)-3-(8-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170772205
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(E)-2-[(1,2-dimethylimidazol-4-yl)methylideneamino]ethenyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772206
3-[6-(2-Chloro-4-fluoro-5-methoxyphenyl)-3-(5-cyclopropyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772209
6-(2-Chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-(3-methylcyclobutyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 170772214
3-[6-(2-Chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)thieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772219

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyrimidin-5-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyrimidin-5-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 170772193) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyrimidin-5-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyrimidin-5-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyrimidin-5-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile is COc1cc(-c2cc3c(s2)c(=O)n(-c2cncnc2)c(=O)n3CCC#N)c(Cl)cc1F.
What is the InChIKey of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyrimidin-5-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The InChIKey is MSHGIVNCICNWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN5O3S/c1-30-16-5-12(13(21)6-14(16)22)17-7-15-18(31-17)19(28)27(11-8-24-10-25-9-11)20(29)26(15)4-2-3-23/h5-10H,2,4H2,1H3.
What are the key properties of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyrimidin-5-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile?
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyrimidin-5-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 457.87 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyrimidin-5-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 170772193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).